ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride

C8H14ClNO3 — CID 11458428

IUPACethyl 4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)C1C[NH2+]CCC1=O.[Cl-]
InChIInChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
InChIKeyRTYXWLMQWSFXNI-UHFFFAOYSA-N
MW207.66 g/mol
LogP-4.29
Rot. Bonds2

About ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride

ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride (PubChem CID 11458428) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-oxopiperidin-1-ium-3-carboxylate chloride
PubChem CID11458428
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nameethyl 4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)C1C[NH2+]CCC1=O.[Cl-]
InChIInChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
InChIKeyRTYXWLMQWSFXNI-UHFFFAOYSA-N
XLogP-4.29
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 5-4.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride?
The IUPAC name of ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride (CID 11458428) is ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride?
The canonical SMILES for ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride is CCOC(=O)C1C[NH2+]CCC1=O.[Cl-].
What is the InChIKey of ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride?
The InChIKey is RTYXWLMQWSFXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H.
What are the key properties of ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride?
ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride has a molecular weight of 207.66 g/mol, XLogP of -4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxopiperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 11458428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).